Abstract

The competition of hydrogen, halogen and pnicogen bonding to the stability of the atmospheric complexes is interesting, especially where the molecules by the most abundant greenhouse effect in the atmosphere are subject of interest. In the present work, we have computationally studied the addition of H₂O to the NF₃ and CF₂Cl₂ molecules to reveal the electronic and structural features of the NF₃-H₂O and CF₂Cl₂-H₂O complexes through DFT, MP2 and CCSD (T) methods. The interaction energies, geometry and electronic properties including charge transfer, energy gap, NEDA and AIM analyses of all the complexes were calculated to discuss the nature and strength of intermolecular interactions. The results indicate that the role of halogen bonding is more obvious than that of hydrogen and pnicogen bonding, and compared with the NF₃, CF₂Cl₂ is more effectively stabilized by the H₂O molecules.

Graphic abstract

In the present work, we have studied the addition of H₂O molecule to the NF₃ and CF₂Cl₂ molecules to reveal the electronic and structural features of the NF₃-H₂O and CF₂Cl₂-H₂O complexes through DFT, MP2 and CCSD (T) methods.

中文翻译：

---

洞察H 2 O与NF 3和CF 2 Cl 2的1：1配合物：一种量子化学方法

摘要

氢，卤素和致癌物键与大气络合物的稳定性之间的竞争很有趣，尤其是在大气中受温室效应最强的分子的情况下。在目前的工作中，我们已经通过计算研究了将H ₂ O添加到NF ₃和CF ₂ Cl ₂分子中，以揭示NF ₃ -H ₂ O和CF ₂ Cl ₂ -H ₂的电子和结构特征。通过DFT，MP2和CCSD（T）方法生成O配合物。计算了所有配合物的相互作用能，几何形状和电子性质，包括电荷转移，能隙，NEDA和AIM分析，以讨论分子间相互作用的性质和强度。结果表明，卤素键的作用比氢键和pogenogen键的作用更明显，并且与NF ₃相比，CF ₂ Cl ₂被H ₂ O分子更有效地稳定。

图形摘要

在当前的工作中，我们研究了在NF ₃和CF ₂ Cl ₂分子中添加H ₂ O分子以揭示NF ₃ -H ₂ O和CF ₂ Cl ₂ -H ₂ O配合物的电子和结构特征。通过DFT，MP2和CCSD（T）方法。